562087
  -OEChem-10091915053D

 29 29  0     0  0  0  0  0  0999 V2000
   -3.0027   -0.6696   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    2.0587   -1.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    1.3279    0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    1.0143   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    0.4254    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.3195   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    1.1200   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.7963    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -0.7867   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    0.1530    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -1.4300   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.9600    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    0.6079    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -1.2756    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -2.7011   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239    2.0884   -0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.9448   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.5265    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -0.6403   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    1.6612    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -1.1615   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151    0.5184    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -2.2972   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -1.4611    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048   -1.2703    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -0.7105    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -3.1959    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -2.7235   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -3.2740    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
562087

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
52
72
44
64
13
40
9
76
4
19
70
58
80
77
53
55
57
14
56
32
11
74
24
68
5
2
10
35
23
22
66
50
3
47
8
71
62
39
33
18
34
67
29
36
79
20
17
15
16
81
45
38
12
75
30
65
49
59
41
37
51
6
7
60
28
48
27
82
43
78
69
25
42
54
21
26
31
46
73
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.72
14 0.28
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.14
5 0.06
6 -0.14
7 0.51
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000893A700000001

> <PUBCHEM_MMFF94_ENERGY>
25.5564

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18334575750367105735
11543360 7 12613047118415428369
122479 349 10015589406463754925
12346177 29 18187640276406471973
12363563 72 18186809118477225843
13255334 9 18340775853492496678
13296908 3 18337950087270997092
13675066 3 17418094278374721456
14123255 52 10303548194769717303
14123260 362 10952052277382227827
1420 369 18336830900356041459
14252887 29 17274827922271521494
15239191 94 18260269620564095498
16752209 62 16877929534443698449
17834072 32 9439137450412226195
17834074 16 18343865510930254471
19141452 34 18410016499040203461
193927 3 18188783850156693035
200 152 16660358182023693013
20279233 1 18339918204099188324
20281475 54 18408892849110765621
20645477 70 13334734583973622592
20671657 53 17168422761481287197
21065199 12 18060699476940998640
212847 35 10303547095110338022
21339142 126 18040715819174167117
21501925 9 18410854403582206732
21673915 165 18341047501388783570
22485316 2 18261673675538220652
22646028 1 17530964670277857952
22646028 28 18259987097509992971
23402539 116 17385723573536471732
23402655 69 11386363734182997338
23500284 214 11312059863521949669
23503953 91 18340776961493611505
251288 83 18335696191639722528
26918003 58 18059852810117143936
316301 35 18410854314132445554
32948 21 8935009195996921936
42 15 18343585114185189184
5104073 3 18202561752975633658
5924683 9 17917709137106657295
76465 3 18114454613355484802
90127 26 16486981656770173024

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
10.31
2.06
1.03
1.64
0.78
0.02
5.73
2.28
2.44
-0.28
-0.53
-0.17
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.853

> <PUBCHEM_SHAPE_VOLUME>
169

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$